disulfide, di-tert-dodecyl
IUPAC name: 2-methyl-2-(2-methylundecan-2-yldisulfanyl)undecane
CAS Number: 27458-90-8
Class: Disulfide
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCCCC(SSC(CCCCCCCCC)(C)C)(C)C
Physicochemical Properties
| Formula |
C24H50S2 |
| Molecular wieght(g/mol) |
402.78 |
| Num. of Heavy atoms |
26 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
19 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
132.74 |
| TPSA (square Angstrom) |
50.60 |
Lipophilicity
| iLOGP |
6.37 |
| XLOGP3 |
11.15 |
| WLOGP |
10.21 |
| MLOGP |
7.33 |
| Silicos-IT LOGP |
9.38 |
| Consensus LOGP |
8.89 |
Water Solubility
| ESOL |
|
| LogS |
-8.11 |
Solubility(mg/ml) |
3.14E-06 |
Solubility(mol/l) |
7.80E-09 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-12.18 |
Solubility(mg/ml) |
2.64E-10 |
Solubility(mol/l) |
6.54E-13 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-8.92 |
Solubility(mg/ml) |
4.88E-07 |
Solubility(mol/l) |
1.21E-09 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-0.84 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
4.70 |
